2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one

C17H14N2O2 — CID 19590659

IUPAC2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1CC1CO1
InChIInChI=1S/C17H14N2O2/c20-17-15-9-5-4-8-14(15)16(12-6-2-1-3-7-12)18-19(17)10-13-11-21-13/h1-9,13H,10-11H2
InChIKeyLXRPFMBZWKJHNN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.46
Rot. Bonds3

About 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one

2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one (PubChem CID 19590659) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one
PubChem CID19590659
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1CC1CO1
InChIInChI=1S/C17H14N2O2/c20-17-15-9-5-4-8-14(15)16(12-6-2-1-3-7-12)18-19(17)10-13-11-21-13/h1-9,13H,10-11H2
InChIKeyLXRPFMBZWKJHNN-UHFFFAOYSA-N
XLogP2.46
TPSA47.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one?
The IUPAC name of 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one (CID 19590659) is 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1CC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one?
The InChIKey is LXRPFMBZWKJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17-15-9-5-4-8-14(15)16(12-6-2-1-3-7-12)18-19(17)10-13-11-21-13/h1-9,13H,10-11H2.
What are the key properties of 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one?
2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-4-phenylphthalazin-1-one is sourced from PubChem (CID 19590659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).